Nanocrystalline tungsten hydrides at high pressures

First-principle study on structural and electronic properties of CeO₂ and ThO₂ under high pressures

First-principles structural design of superhard materials

Polymerization of nitrogen in lithium azide

Prediction of Novel SiCN Compounds: First-Principles Calculations

Exploring High Pressure Lithium Beryllium Hydrides: A New Chemical Perspective

Stabilization of 9/10-Fold Structure in Bismuth Selenide at High Pressures

The atomic structures of carbon nitride sheets for cathode oxygen reduction catalysis

On the Stereochemical Inertness of the Auride Lone Pair: Ab Initio Studies of AAu (A = K, Rb, Cs)

First-principles structural design of superhard material of ZrB₄